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Information card for entry 1548053
Preview
| Coordinates | 1548053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H17 N |
|---|---|
| Calculated formula | C26 H17 N |
| SMILES | c1cccc2c1c(c1c(cccc1)n2)C1c2ccccc2c2ccccc12 |
| Title of publication | A fluorenylidene-acridane that becomes dark in color upon grinding - ground state mechanochromism by conformational change. |
| Authors of publication | Suzuki, Tsuyoshi; Okada, Hiroshi; Nakagawa, Takafumi; Komatsu, Kazuki; Fujimoto, Chikako; Kagi, Hiroyuki; Matsuo, Yutaka |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 2 |
| Pages of publication | 475 - 482 |
| a | 8.2997 ± 0.0003 Å |
| b | 33.2041 ± 0.0004 Å |
| c | 12.4646 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3435 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0368 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.929 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548053.cif |
| 228727 | 2019-11-17 | cif/ Updating files of 1548053, 1548054, 1548055, 1548056 Original log message: Adding full bibliography for 1548053--1548056.cif. |
1548053.cif |
| 203200 | 2017-11-15 | cif/ Adding structures of 1548053, 1548054, 1548055, 1548056 via cif-deposit CGI script. |
1548053.cif |
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Users of the data should acknowledge the original authors of the
structural data.